[(E,6R)-6-[(8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
| Internal ID | 92153163-d87d-422d-93bd-c66d486f206a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(E,6R)-6-[(8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate |
| SMILES (Canonical) | CC1=C2CCC3C4(CC(C(C4(CC(=O)C3(C2=CC(=C1O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(=O)C=CC(C)(C)OC(=O)C)O)O)C |
| SMILES (Isomeric) | CC1=C2CC[C@H]3[C@@]4(C[C@H]([C@@H]([C@]4(CC(=O)[C@]3(C2=CC(=C1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)O)C |
| InChI | InChI=1S/C37H52O13/c1-17-19-9-10-24-34(5)14-21(40)31(37(8,47)25(41)11-12-33(3,4)50-18(2)39)35(34,6)15-26(42)36(24,7)20(19)13-22(27(17)43)48-32-30(46)29(45)28(44)23(16-38)49-32/h11-13,21,23-24,28-32,38,40,43-47H,9-10,14-16H2,1-8H3/b12-11+/t21-,23-,24+,28-,29+,30-,31+,32-,34+,35-,36+,37+/m1/s1 |
| InChI Key | SWGHCPMKCYVXOV-XQMGLOPVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H52O13 |
| Molecular Weight | 704.80 g/mol |
| Exact Mass | 704.34079171 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(E,6R)-6-[(8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00036280-85f8-11ee-8630-69c7b59b58a8.jpg "2D Structure of [(E,6R)-6-[(8S,9R,13R,14S,16R,17R)-3,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,8,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.01% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.87% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.86% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.14% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 90.94% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.68% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.63% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.38% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.97% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.80% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.66% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.41% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.24% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.05% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.02% | 85.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.87% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.22% | 91.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.14% | 97.25% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.81% | 82.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.29% | 91.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.58% | 97.05% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.21% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.82% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.39% | 100.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.24% | 95.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.04% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Fevillea cordifolia |
| Phaleria macrocarpa |
| PubChem | 101641878 |
| LOTUS | LTS0082847 |
| wikiData | Q105262647 |